Ligand profile

ZINC231965

Virtual-screening candidate from ZINC.

Bound to: VK055_4126 — erythrose-4-phosphate dehydrogenase

Via homolog UniProt P00355 Formula C₁₂H₇ClN₂
Tanimoto 0.70
Mol. weight 214.66 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC231965
UniProt (similar protein)
P00355
Tanimoto
0.696
Target protein
VK055_4126

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.66 Da
LogP (Crippen) 3.44
H-bond donors 0
H-bond acceptors 2
TPSA 25.78 Ų
Rotatable bonds 0
Aromatic rings 3 / 3
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₂H₇ClN₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 25.8
  • −1 ≤ LogP ≤ 5 3.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.7
  • LogP ≤ 5 3.44
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 25.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Clc1ccc2ccc3cccnc3c2n1
InChI 
InChI=1S/C12H7ClN2/c13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10/h1-7H
InChIKey 
JHRMQHFRVPVGHL-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
PHN
Homolog
P00355

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4126.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)